GENERAL INFO

Title: 000012231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -244.725581506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6839 1.0840 -0.0002 2.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.8546 -24.6092 -21.9756 -0.3533 0.0016 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -244.725582298 Eh
Zero-point correction 0.045639 Eh
Thermal correction to Energy 0.049883 Eh
Thermal correction to Enthalpy 0.050827 Eh
Thermal correction to Gibbs Free Energy 0.019246 Eh
Sum of electronic and zero-point Energies -244.679943 Eh
Sum of electronic and thermal Energies -244.675699 Eh
Sum of electronic and thermal Enthalpies -244.674755 Eh
Sum of electronic and thermal Free Energies -244.706336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6912 1.0658 0.0002 2.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.3546 -24.6145 -21.9756 0.2271 0.0016 0.0009

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